A multi-scale computational protocol, which combines Quantum Mechanics and MolecularMechanics (QM/MM) calculations with the polarisable continuum model (PCM), has beenused to study the tetramethylrhodamine isothiocyanate (TRITC) fluorophore, embedded in threedifferent environments, namely in water, on an amorphous silica surface and covalentlyencapsulated in a silica nanoparticle (C dot). Absorption and emission spectra have been simulatedby using TD-B3LYP/PCM calculations, performed on the TRITC ground and excited stategeometries, optimized at the QM/MM level. The results are in good agreement with experimentaldata confirming the caging effect played by the silica shell on the mobility of the TRITC moleculewhen covalently encapsulated in silica nanoparticles. This could result in a decrease of thenonradiative decay rate and thus an increase of the quantum yield of the molecule.
Absorption and Emission Spectra of Fluorescent Silica Nanoparticles from TD-DFT/MM/PCM calculations / Pedone, Alfonso; G., Prampolini; S., Monti; V., Barone. - In: PHYSICAL CHEMISTRY CHEMICAL PHYSICS. - ISSN 1463-9076. - ELETTRONICO. - 13:(2011), pp. 16689-16697. [10.1039/c1cp21475f]
Absorption and Emission Spectra of Fluorescent Silica Nanoparticles from TD-DFT/MM/PCM calculations
PEDONE, Alfonso;
2011
Abstract
A multi-scale computational protocol, which combines Quantum Mechanics and MolecularMechanics (QM/MM) calculations with the polarisable continuum model (PCM), has beenused to study the tetramethylrhodamine isothiocyanate (TRITC) fluorophore, embedded in threedifferent environments, namely in water, on an amorphous silica surface and covalentlyencapsulated in a silica nanoparticle (C dot). Absorption and emission spectra have been simulatedby using TD-B3LYP/PCM calculations, performed on the TRITC ground and excited stategeometries, optimized at the QM/MM level. The results are in good agreement with experimentaldata confirming the caging effect played by the silica shell on the mobility of the TRITC moleculewhen covalently encapsulated in silica nanoparticles. This could result in a decrease of thenonradiative decay rate and thus an increase of the quantum yield of the molecule.
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